(2S)-2-[(2-acetamidoacetyl)-(thiophen-2-ylmethyl)amino]-N-(3-ethoxypropyl)-2-(4-methylphenyl)acetamide

C23H31N3O4S — CID 40786365

IUPAC(2S)-2-[(2-acetamidoacetyl)-(thiophen-2-ylmethyl)amino]-N-(3-ethoxypropyl)-2-(4-methylphenyl)acetamide
SMILESCCOCCCNC(=O)[C@H](c1ccc(C)cc1)N(Cc1cccs1)C(=O)CNC(C)=O
InChIInChI=1S/C23H31N3O4S/c1-4-30-13-6-12-24-23(29)22(19-10-8-17(2)9-11-19)26(16-20-7-5-14-31-20)21(28)15-25-18(3)27/h5,7-11,14,22H,4,6,12-13,15-16H2,1-3H3,(H,24,29)(H,25,27)/t22-/m0/s1
InChIKeyABSMQHZJSTUMNZ-QFIPXVFZSA-N
MW445.59 g/mol
LogP2.81
Rot. Bonds12

About (2S)-2-[(2-acetamidoacetyl)-(thiophen-2-ylmethyl)amino]-N-(3-ethoxypropyl)-2-(4-methylphenyl)acetamide

(2S)-2-[(2-acetamidoacetyl)-(thiophen-2-ylmethyl)amino]-N-(3-ethoxypropyl)-2-(4-methylphenyl)acetamide (PubChem CID 40786365) has the molecular formula C23H31N3O4S and a molecular weight of 445.59 g/mol. Its IUPAC name is (2S)-2-[(2-acetamidoacetyl)-(thiophen-2-ylmethyl)amino]-N-(3-ethoxypropyl)-2-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name(2S)-2-[(2-acetamidoacetyl)-(thiophen-2-ylmethyl)amino]-N-(3-ethoxypropyl)-2-(4-methylphenyl)acetamide
PubChem CID40786365
Molecular FormulaC23H31N3O4S
Molecular Weight445.59 g/mol
Exact Mass445.20
IUPAC Name(2S)-2-[(2-acetamidoacetyl)-(thiophen-2-ylmethyl)amino]-N-(3-ethoxypropyl)-2-(4-methylphenyl)acetamide
SMILESCCOCCCNC(=O)[C@H](c1ccc(C)cc1)N(Cc1cccs1)C(=O)CNC(C)=O
InChIInChI=1S/C23H31N3O4S/c1-4-30-13-6-12-24-23(29)22(19-10-8-17(2)9-11-19)26(16-20-7-5-14-31-20)21(28)15-25-18(3)27/h5,7-11,14,22H,4,6,12-13,15-16H2,1-3H3,(H,24,29)(H,25,27)/t22-/m0/s1
InChIKeyABSMQHZJSTUMNZ-QFIPXVFZSA-N
XLogP2.81
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(2-acetamidoacetyl)-(thiophen-2-ylmethyl)amino]-N-(3-ethoxypropyl)-2-(4-methoxyphenyl)acetamide
CID 40774336
4-acetamido-N-[2-(3-ethoxypropylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)benzamide
CID 3605112
N-[(1R)-2-(3-ethoxypropylamino)-1-(4-methylphenyl)-2-oxoethyl]-2-hydroxy-N-(thiophen-2-ylmethyl)benzamide
CID 41236375
N-[2-[[(1S)-2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-(thiophen-2-ylmethyl)amino]-2-oxoethyl]thiophene-2-carboxamide
CID 25316603
N-[2-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-(thiophen-2-ylmethyl)amino]-2-oxoethyl]furan-2-carboxamide
CID 3211786
N-cyclopentyl-2-(4-methoxyphenyl)-2-[(4-methylphenyl)methyl-(2-thiophen-2-ylacetyl)amino]acetamide
CID 3202729
N-cyclopentyl-2-[(4-fluorophenyl)methyl-(2-thiophen-2-ylacetyl)amino]-2-(4-methylphenyl)acetamide
CID 3202892
N-cyclopentyl-2-[3-ethoxypropyl-(2-thiophen-2-ylacetyl)amino]-2-(4-ethylphenyl)acetamide
CID 3202875
N-cyclopentyl-2-[3-ethoxypropyl-(2-thiophen-2-ylacetyl)amino]-2-(4-fluorophenyl)acetamide
CID 3202751
6-acetamido-N,N-bis(thiophen-2-ylmethyl)hexanamide
CID 173199914
N-[2-[[2-(tert-butylamino)-2-oxo-1-(4-propan-2-ylphenyl)ethyl]-(thiophen-2-ylmethyl)amino]-2-oxoethyl]furan-2-carboxamide
CID 3215338
N-benzyl-2-[3-ethoxypropyl-[(4-methylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3943687

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-acetamidoacetyl)-(thiophen-2-ylmethyl)amino]-N-(3-ethoxypropyl)-2-(4-methylphenyl)acetamide?
The IUPAC name of (2S)-2-[(2-acetamidoacetyl)-(thiophen-2-ylmethyl)amino]-N-(3-ethoxypropyl)-2-(4-methylphenyl)acetamide (CID 40786365) is (2S)-2-[(2-acetamidoacetyl)-(thiophen-2-ylmethyl)amino]-N-(3-ethoxypropyl)-2-(4-methylphenyl)acetamide.
What is the SMILES notation for (2S)-2-[(2-acetamidoacetyl)-(thiophen-2-ylmethyl)amino]-N-(3-ethoxypropyl)-2-(4-methylphenyl)acetamide?
The canonical SMILES for (2S)-2-[(2-acetamidoacetyl)-(thiophen-2-ylmethyl)amino]-N-(3-ethoxypropyl)-2-(4-methylphenyl)acetamide is CCOCCCNC(=O)[C@H](c1ccc(C)cc1)N(Cc1cccs1)C(=O)CNC(C)=O.
What is the InChIKey of (2S)-2-[(2-acetamidoacetyl)-(thiophen-2-ylmethyl)amino]-N-(3-ethoxypropyl)-2-(4-methylphenyl)acetamide?
The InChIKey is ABSMQHZJSTUMNZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H31N3O4S/c1-4-30-13-6-12-24-23(29)22(19-10-8-17(2)9-11-19)26(16-20-7-5-14-31-20)21(28)15-25-18(3)27/h5,7-11,14,22H,4,6,12-13,15-16H2,1-3H3,(H,24,29)(H,25,27)/t22-/m0/s1.
What are the key properties of (2S)-2-[(2-acetamidoacetyl)-(thiophen-2-ylmethyl)amino]-N-(3-ethoxypropyl)-2-(4-methylphenyl)acetamide?
(2S)-2-[(2-acetamidoacetyl)-(thiophen-2-ylmethyl)amino]-N-(3-ethoxypropyl)-2-(4-methylphenyl)acetamide has a molecular weight of 445.59 g/mol, XLogP of 2.81, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-acetamidoacetyl)-(thiophen-2-ylmethyl)amino]-N-(3-ethoxypropyl)-2-(4-methylphenyl)acetamide is sourced from PubChem (CID 40786365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).